REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2id1_1_B DATA FIRST_RESID 2 DATA SEQUENCE EIQEISKLAI EALEDIKGKD IIELDTSKLT SLFQRXIVAT GDSNRQVKAL DATA SEQUENCE ANSVQVKLKE AGVDIVGSEG HESGEWVLVD AGDVVVHVXL PAVRDYYDIE DATA SEQUENCE ALWGGQKPSF AVGAAKPWS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.600 176.600 0.000 0.000 1.382 2 E CA 0.000 56.400 56.400 0.000 0.000 0.976 2 E CB 0.000 29.700 29.700 0.000 0.000 0.812 3 I N 2.320 122.891 120.570 0.002 0.000 2.113 3 I HA -0.329 3.842 4.170 0.001 0.000 0.242 3 I C 1.954 178.072 176.117 0.001 0.000 1.057 3 I CA 2.482 63.784 61.300 0.003 0.000 1.314 3 I CB -0.042 37.961 38.000 0.005 0.000 1.022 3 I HN 0.562 nan 8.210 nan 0.000 0.408 4 Q N 0.030 119.830 119.800 0.001 0.000 2.482 4 Q HA -0.103 4.238 4.340 0.001 0.000 0.209 4 Q C 1.444 177.443 176.000 -0.002 0.000 0.961 4 Q CA 0.885 56.687 55.803 -0.001 0.000 0.945 4 Q CB -0.351 28.388 28.738 0.000 0.000 1.012 4 Q HN 0.622 nan 8.270 nan 0.000 0.515 5 E N 1.266 121.465 120.200 -0.002 0.000 2.042 5 E HA -0.014 4.336 4.350 0.001 0.000 0.189 5 E C 2.049 178.646 176.600 -0.004 0.000 0.974 5 E CA 0.755 57.153 56.400 -0.002 0.000 0.806 5 E CB -0.269 29.430 29.700 -0.002 0.000 0.769 5 E HN 0.448 nan 8.360 nan 0.000 0.451 6 I N 0.914 121.481 120.570 -0.005 0.000 2.454 6 I HA -0.265 3.905 4.170 0.001 0.000 0.254 6 I C 2.432 178.543 176.117 -0.010 0.000 1.156 6 I CA 1.152 62.447 61.300 -0.008 0.000 1.433 6 I CB 0.001 37.997 38.000 -0.008 0.000 1.082 6 I HN -0.009 nan 8.210 nan 0.000 0.432 7 S N 1.121 116.815 115.700 -0.010 0.000 2.356 7 S HA -0.302 4.168 4.470 0.001 0.000 0.223 7 S C 2.187 176.782 174.600 -0.010 0.000 1.032 7 S CA 1.975 60.167 58.200 -0.012 0.000 1.005 7 S CB -0.353 62.840 63.200 -0.010 0.000 0.867 7 S HN 0.577 nan 8.310 nan 0.000 0.449 8 K N 0.094 120.491 120.400 -0.006 0.000 2.211 8 K HA 0.030 4.350 4.320 0.001 0.000 0.203 8 K C 2.081 178.678 176.600 -0.004 0.000 1.050 8 K CA 0.776 57.060 56.287 -0.004 0.000 0.945 8 K CB -0.181 32.318 32.500 -0.003 0.000 0.732 8 K HN 0.339 nan 8.250 nan 0.000 0.451 9 L N 0.744 121.963 121.223 -0.006 0.000 2.109 9 L HA -0.007 4.333 4.340 0.001 0.000 0.207 9 L C 2.189 179.056 176.870 -0.006 0.000 1.086 9 L CA 1.934 56.771 54.840 -0.005 0.000 0.760 9 L CB -1.062 40.993 42.059 -0.006 0.000 0.910 9 L HN 0.283 nan 8.230 nan 0.000 0.437 10 A N -0.243 122.572 122.820 -0.009 0.000 1.929 10 A HA -0.127 4.194 4.320 0.001 0.000 0.216 10 A C 2.204 179.784 177.584 -0.007 0.000 1.176 10 A CA 1.186 53.217 52.037 -0.010 0.000 0.628 10 A CB -0.345 18.644 19.000 -0.018 0.000 0.816 10 A HN 0.431 nan 8.150 nan 0.000 0.444 11 I N -0.802 119.764 120.570 -0.006 0.000 2.193 11 I HA -0.214 3.956 4.170 0.001 0.000 0.240 11 I C 2.563 178.679 176.117 -0.001 0.000 1.084 11 I CA 1.648 62.946 61.300 -0.003 0.000 1.365 11 I CB -0.403 37.595 38.000 -0.004 0.000 1.064 11 I HN 0.513 nan 8.210 nan 0.000 0.410 12 E N 1.461 121.660 120.200 -0.001 0.000 2.097 12 E HA -0.278 4.072 4.350 0.001 0.000 0.196 12 E C 2.229 178.830 176.600 0.002 0.000 1.000 12 E CA 1.530 57.930 56.400 0.000 0.000 0.804 12 E CB -0.020 29.679 29.700 -0.000 0.000 0.740 12 E HN 0.481 nan 8.360 nan 0.000 0.454 13 A N 0.840 123.661 122.820 0.001 0.000 1.902 13 A HA -0.160 4.161 4.320 0.001 0.000 0.217 13 A C 2.179 179.767 177.584 0.006 0.000 1.181 13 A CA 1.256 53.295 52.037 0.003 0.000 0.623 13 A CB -0.620 18.381 19.000 0.002 0.000 0.818 13 A HN 0.320 nan 8.150 nan 0.000 0.443 14 L N -0.683 120.544 121.223 0.005 0.000 2.201 14 L HA -0.151 4.189 4.340 0.001 0.000 0.212 14 L C 2.376 179.250 176.870 0.007 0.000 1.105 14 L CA 1.258 56.103 54.840 0.007 0.000 0.775 14 L CB -0.423 41.639 42.059 0.006 0.000 0.913 14 L HN 0.456 nan 8.230 nan 0.000 0.440 15 E N -0.224 119.979 120.200 0.005 0.000 2.285 15 E HA -0.148 4.203 4.350 0.001 0.000 0.194 15 E C 1.289 177.893 176.600 0.006 0.000 0.997 15 E CA 0.581 56.984 56.400 0.005 0.000 0.845 15 E CB 0.016 29.719 29.700 0.004 0.000 0.782 15 E HN 0.497 nan 8.360 nan 0.000 0.491 16 D N 0.756 121.160 120.400 0.006 0.000 2.219 16 D HA -0.105 4.536 4.640 0.001 0.000 0.205 16 D C 0.976 177.281 176.300 0.008 0.000 0.970 16 D CA 0.845 54.849 54.000 0.007 0.000 0.851 16 D CB 0.247 41.051 40.800 0.007 0.000 0.943 16 D HN 0.185 nan 8.370 nan 0.000 0.488 17 I N 1.006 121.582 120.570 0.010 0.000 3.517 17 I HA 0.060 4.230 4.170 0.001 0.000 0.346 17 I C -0.085 176.037 176.117 0.010 0.000 1.510 17 I CA -0.542 60.764 61.300 0.011 0.000 1.090 17 I CB -0.451 37.558 38.000 0.014 0.000 1.506 17 I HN -0.269 nan 8.210 nan 0.000 0.477 18 K N 1.730 122.135 120.400 0.008 0.000 4.075 18 K HA -0.185 4.135 4.320 0.001 0.000 0.278 18 K C 0.681 177.285 176.600 0.008 0.000 0.862 18 K CA 0.528 56.820 56.287 0.008 0.000 0.762 18 K CB -1.593 30.912 32.500 0.008 0.000 1.660 18 K HN 0.650 nan 8.250 nan 0.000 0.437 19 G N 1.285 110.089 108.800 0.007 0.000 2.432 19 G HA2 0.262 4.223 3.960 0.001 0.000 0.257 19 G HA3 0.262 4.223 3.960 0.001 0.000 0.257 19 G C -0.109 174.794 174.900 0.005 0.000 1.238 19 G CA -0.584 44.520 45.100 0.006 0.000 0.838 19 G HN 0.230 nan 8.290 nan 0.000 0.547 20 K N 1.187 121.589 120.400 0.004 0.000 2.110 20 K HA 0.198 4.518 4.320 0.001 0.000 0.263 20 K C -0.258 176.342 176.600 0.000 0.000 0.975 20 K CA -0.599 55.691 56.287 0.005 0.000 0.895 20 K CB 1.022 33.528 32.500 0.010 0.000 1.060 20 K HN 0.537 nan 8.250 nan 0.000 0.448 21 D N 1.878 122.280 120.400 0.002 0.000 2.704 21 D HA -0.224 4.417 4.640 0.001 0.000 0.232 21 D C -0.378 175.919 176.300 -0.006 0.000 1.183 21 D CA 0.948 54.948 54.000 -0.001 0.000 0.647 21 D CB -0.912 39.886 40.800 -0.004 0.000 1.013 21 D HN 0.420 nan 8.370 nan 0.000 0.415 22 I N 1.078 121.647 120.570 -0.003 0.000 2.533 22 I HA 0.152 4.323 4.170 0.001 0.000 0.284 22 I C 1.267 177.382 176.117 -0.003 0.000 1.109 22 I CA -0.052 61.247 61.300 -0.003 0.000 1.412 22 I CB 0.452 38.452 38.000 -0.000 0.000 1.396 22 I HN 0.111 nan 8.210 nan 0.000 0.543 23 I N 3.013 123.579 120.570 -0.005 0.000 2.828 23 I HA 0.624 4.794 4.170 0.001 0.000 0.302 23 I C -1.003 175.110 176.117 -0.006 0.000 1.101 23 I CA -0.707 60.590 61.300 -0.004 0.000 1.031 23 I CB 2.477 40.475 38.000 -0.003 0.000 1.231 23 I HN 0.545 nan 8.210 nan 0.000 0.427 24 E N 5.049 125.247 120.200 -0.003 0.000 2.218 24 E HA 0.558 4.908 4.350 0.001 0.000 0.263 24 E C -1.868 174.731 176.600 -0.001 0.000 0.879 24 E CA -0.711 55.684 56.400 -0.008 0.000 0.762 24 E CB 2.085 31.780 29.700 -0.007 0.000 1.166 24 E HN 0.659 nan 8.360 nan 0.000 0.415 25 L N 3.039 124.256 121.223 -0.009 0.000 2.334 25 L HA 0.356 4.696 4.340 0.001 0.000 0.276 25 L C -0.276 176.591 176.870 -0.005 0.000 1.014 25 L CA -0.914 53.932 54.840 0.010 0.000 0.815 25 L CB 1.654 43.736 42.059 0.040 0.000 1.268 25 L HN 0.511 nan 8.230 nan 0.000 0.428 26 D N 0.873 121.286 120.400 0.021 0.000 2.494 26 D HA 0.071 4.711 4.640 0.001 0.000 0.217 26 D C 1.126 177.440 176.300 0.024 0.000 1.153 26 D CA -0.233 53.777 54.000 0.016 0.000 0.954 26 D CB 0.860 41.674 40.800 0.024 0.000 1.034 26 D HN 0.583 nan 8.370 nan 0.000 0.518 27 T N -0.770 113.769 114.554 -0.024 0.000 3.160 27 T HA -0.104 4.246 4.350 0.001 0.000 0.257 27 T C 1.900 176.577 174.700 -0.039 0.000 1.147 27 T CA 0.571 62.632 62.100 -0.065 0.000 1.064 27 T CB -0.264 68.394 68.868 -0.348 0.000 0.949 27 T HN 0.230 nan 8.240 nan 0.000 0.526 28 S N 3.305 118.997 115.700 -0.013 0.000 2.393 28 S HA -0.298 4.172 4.470 0.001 0.000 0.235 28 S C 1.597 176.196 174.600 -0.001 0.000 1.061 28 S CA 1.412 59.605 58.200 -0.011 0.000 1.129 28 S CB -0.678 62.524 63.200 0.004 0.000 1.011 28 S HN 0.707 nan 8.310 nan 0.000 0.436 29 K N 0.707 121.123 120.400 0.028 0.000 2.469 29 K HA 0.317 4.638 4.320 0.001 0.000 0.201 29 K C 0.474 177.115 176.600 0.069 0.000 1.028 29 K CA -0.159 56.151 56.287 0.037 0.000 1.170 29 K CB 0.180 32.702 32.500 0.038 0.000 0.874 29 K HN 0.297 nan 8.250 nan 0.000 0.507 30 L N -0.059 121.225 121.223 0.102 0.000 2.685 30 L HA 0.150 4.491 4.340 0.001 0.000 0.235 30 L C 0.681 177.666 176.870 0.192 0.000 1.070 30 L CA 0.859 55.824 54.840 0.209 0.000 0.888 30 L CB -0.130 42.210 42.059 0.467 0.000 1.203 30 L HN 0.152 nan 8.230 nan 0.000 0.499 31 T N -4.257 110.320 114.554 0.039 0.000 2.749 31 T HA 0.281 4.632 4.350 0.001 0.000 0.310 31 T C 0.487 175.084 174.700 -0.171 0.000 1.496 31 T CA 0.139 62.198 62.100 -0.070 0.000 1.006 31 T CB 1.743 70.516 68.868 -0.159 0.000 1.457 31 T HN -0.037 nan 8.240 nan 0.000 0.497 32 S N -0.299 115.301 115.700 -0.168 0.000 2.511 32 S HA 0.184 4.655 4.470 0.001 0.000 0.214 32 S C 1.858 176.339 174.600 -0.199 0.000 0.997 32 S CA -0.366 57.749 58.200 -0.141 0.000 0.908 32 S CB -0.694 62.462 63.200 -0.074 0.000 0.803 32 S HN 0.602 nan 8.310 nan 0.000 0.504 33 L N 0.515 121.527 121.223 -0.351 0.000 2.013 33 L HA 0.062 4.402 4.340 0.001 0.000 0.212 33 L C 0.611 177.326 176.870 -0.258 0.000 1.073 33 L CA 1.272 55.892 54.840 -0.367 0.000 0.753 33 L CB -0.555 41.134 42.059 -0.616 0.000 0.890 33 L HN 0.534 nan 8.230 nan 0.000 0.432 34 F N -5.506 114.398 119.950 -0.078 0.000 2.693 34 F HA 0.457 4.984 4.527 -0.000 0.000 0.309 34 F C 0.320 176.045 175.800 -0.125 0.000 1.129 34 F CA -1.077 56.864 58.000 -0.098 0.000 0.948 34 F CB 1.131 40.061 39.000 -0.115 0.000 1.315 34 F HN -0.446 nan 8.300 nan 0.000 0.447 35 Q N 0.365 120.242 119.800 0.128 0.000 2.200 35 Q HA 0.356 4.696 4.340 0.001 0.000 0.197 35 Q C 0.458 176.489 176.000 0.051 0.000 0.953 35 Q CA 1.073 56.905 55.803 0.048 0.000 0.851 35 Q CB 0.235 28.988 28.738 0.025 0.000 0.938 35 Q HN 0.648 nan 8.270 nan 0.000 0.488 39 V N 4.259 124.177 119.914 0.007 0.000 2.409 39 V HA 0.826 4.946 4.120 0.001 0.000 0.290 39 V C 0.007 176.098 176.094 -0.005 0.000 1.017 39 V CA -0.317 61.987 62.300 0.007 0.000 0.841 39 V CB 1.502 33.295 31.823 -0.050 0.000 1.003 39 V HN 0.808 nan 8.190 nan 0.000 0.426 40 A N 3.493 126.316 122.820 0.005 0.000 2.356 40 A HA 0.927 5.247 4.320 0.001 0.000 0.323 40 A C -0.071 177.505 177.584 -0.013 0.000 1.119 40 A CA -0.580 51.455 52.037 -0.004 0.000 0.790 40 A CB 1.673 20.676 19.000 0.005 0.000 1.273 40 A HN 0.617 nan 8.150 nan 0.000 0.452 41 T N 0.727 115.271 114.554 -0.018 0.000 2.824 41 T HA 0.637 4.987 4.350 0.001 0.000 0.280 41 T C 0.219 174.913 174.700 -0.010 0.000 0.995 41 T CA 0.022 62.107 62.100 -0.025 0.000 1.009 41 T CB 1.592 70.441 68.868 -0.032 0.000 0.955 41 T HN 1.052 nan 8.240 nan 0.000 0.452 42 G N 0.917 109.711 108.800 -0.009 0.000 2.530 42 G HA2 0.410 4.370 3.960 0.001 0.000 0.316 42 G HA3 0.410 4.370 3.960 0.001 0.000 0.316 42 G C 0.208 175.110 174.900 0.003 0.000 1.298 42 G CA -0.685 44.414 45.100 -0.000 0.000 0.948 42 G HN 0.631 nan 8.290 nan 0.000 0.486 43 D N 0.296 120.703 120.400 0.012 0.000 2.371 43 D HA 0.008 4.648 4.640 0.001 0.000 0.221 43 D C 1.080 177.392 176.300 0.021 0.000 0.986 43 D CA 1.197 55.210 54.000 0.021 0.000 0.899 43 D CB 0.353 41.169 40.800 0.025 0.000 0.902 43 D HN 0.469 nan 8.370 nan 0.000 0.530 44 S N -1.155 114.553 115.700 0.013 0.000 2.552 44 S HA 0.221 4.691 4.470 0.001 0.000 0.272 44 S C 0.388 174.991 174.600 0.004 0.000 1.150 44 S CA -0.968 57.240 58.200 0.013 0.000 0.849 44 S CB 1.323 64.531 63.200 0.013 0.000 1.113 44 S HN -0.231 nan 8.310 nan 0.000 0.458 45 N N 1.491 120.193 118.700 0.004 0.000 2.091 45 N HA -0.164 4.576 4.740 0.001 0.000 0.193 45 N C 1.641 177.137 175.510 -0.024 0.000 1.021 45 N CA 1.894 54.937 53.050 -0.011 0.000 0.862 45 N CB -0.391 38.092 38.487 -0.006 0.000 1.018 45 N HN 0.580 nan 8.380 nan 0.000 0.429 46 R N 0.449 120.943 120.500 -0.009 0.000 2.080 46 R HA -0.150 4.190 4.340 0.001 0.000 0.236 46 R C 2.239 178.535 176.300 -0.007 0.000 1.137 46 R CA 1.433 57.529 56.100 -0.006 0.000 0.943 46 R CB -0.387 29.915 30.300 0.004 0.000 0.846 46 R HN 0.422 nan 8.270 nan 0.000 0.431 47 Q N 0.612 120.411 119.800 -0.002 0.000 2.119 47 Q HA -0.111 4.230 4.340 0.001 0.000 0.201 47 Q C 2.141 178.138 176.000 -0.006 0.000 0.972 47 Q CA 1.294 57.098 55.803 0.001 0.000 0.847 47 Q CB 0.229 28.970 28.738 0.005 0.000 0.903 47 Q HN 0.200 nan 8.270 nan 0.000 0.433 48 V N 1.104 121.008 119.914 -0.016 0.000 2.295 48 V HA -0.270 3.850 4.120 0.001 0.000 0.246 48 V C 2.059 178.116 176.094 -0.061 0.000 1.049 48 V CA 2.005 64.290 62.300 -0.026 0.000 1.024 48 V CB -0.386 31.424 31.823 -0.023 0.000 0.648 48 V HN 0.297 nan 8.190 nan 0.000 0.447 49 K N 0.185 120.517 120.400 -0.113 0.000 2.148 49 K HA -0.026 4.294 4.320 0.001 0.000 0.204 49 K C 2.241 178.832 176.600 -0.015 0.000 1.050 49 K CA 1.270 57.422 56.287 -0.226 0.000 0.942 49 K CB -0.353 31.995 32.500 -0.254 0.000 0.724 49 K HN 0.482 nan 8.250 nan 0.000 0.446 50 A N 1.119 123.945 122.820 0.011 0.000 1.897 50 A HA -0.082 4.239 4.320 0.001 0.000 0.215 50 A C 2.067 179.678 177.584 0.046 0.000 1.181 50 A CA 1.047 53.109 52.037 0.042 0.000 0.620 50 A CB -0.515 18.501 19.000 0.025 0.000 0.821 50 A HN 0.127 nan 8.150 nan 0.000 0.443 51 L N -0.618 120.623 121.223 0.029 0.000 2.017 51 L HA -0.199 4.141 4.340 0.001 0.000 0.208 51 L C 3.110 180.008 176.870 0.047 0.000 1.073 51 L CA 1.164 56.022 54.840 0.029 0.000 0.745 51 L CB -0.558 41.512 42.059 0.018 0.000 0.894 51 L HN 0.424 nan 8.230 nan 0.000 0.432 52 A N 0.045 122.904 122.820 0.066 0.000 1.902 52 A HA -0.216 4.105 4.320 0.001 0.000 0.217 52 A C 2.101 179.781 177.584 0.160 0.000 1.181 52 A CA 1.942 54.051 52.037 0.121 0.000 0.623 52 A CB -0.564 18.531 19.000 0.158 0.000 0.818 52 A HN 0.436 nan 8.150 nan 0.000 0.443 53 N N -0.227 118.596 118.700 0.205 0.000 2.106 53 N HA -0.112 4.628 4.740 0.001 0.000 0.188 53 N C 2.085 177.624 175.510 0.048 0.000 1.029 53 N CA 1.479 54.599 53.050 0.116 0.000 0.848 53 N CB -0.514 38.043 38.487 0.117 0.000 1.007 53 N HN 0.456 nan 8.380 nan 0.000 0.423 54 S N 0.454 116.182 115.700 0.046 0.000 2.370 54 S HA -0.088 4.383 4.470 0.001 0.000 0.226 54 S C 2.082 176.691 174.600 0.015 0.000 1.033 54 S CA 1.030 59.245 58.200 0.024 0.000 1.011 54 S CB -0.281 62.932 63.200 0.022 0.000 0.852 54 S HN 0.083 nan 8.310 nan 0.000 0.457 55 V N 1.480 121.405 119.914 0.019 0.000 2.407 55 V HA -0.200 3.921 4.120 0.001 0.000 0.248 55 V C 2.598 178.690 176.094 -0.003 0.000 1.055 55 V CA 2.086 64.390 62.300 0.006 0.000 1.049 55 V CB -0.743 31.083 31.823 0.006 0.000 0.662 55 V HN 0.552 nan 8.190 nan 0.000 0.455 56 Q N -0.673 119.125 119.800 -0.003 0.000 2.049 56 Q HA -0.119 4.221 4.340 0.001 0.000 0.198 56 Q C 2.340 178.328 176.000 -0.019 0.000 0.971 56 Q CA 1.601 57.392 55.803 -0.020 0.000 0.833 56 Q CB -0.240 28.475 28.738 -0.039 0.000 0.896 56 Q HN 0.542 nan 8.270 nan 0.000 0.434 57 V N 1.378 121.283 119.914 -0.014 0.000 2.490 57 V HA -0.232 3.889 4.120 0.001 0.000 0.250 57 V C 2.212 178.301 176.094 -0.009 0.000 1.061 57 V CA 1.439 63.731 62.300 -0.013 0.000 1.064 57 V CB -0.453 31.366 31.823 -0.008 0.000 0.670 57 V HN 0.233 nan 8.190 nan 0.000 0.461 58 K N 0.036 120.433 120.400 -0.006 0.000 2.031 58 K HA 0.047 4.368 4.320 0.001 0.000 0.205 58 K C 2.036 178.631 176.600 -0.008 0.000 1.049 58 K CA 1.177 57.461 56.287 -0.005 0.000 0.939 58 K CB -0.353 32.146 32.500 -0.003 0.000 0.717 58 K HN 0.404 nan 8.250 nan 0.000 0.438 59 L N 0.659 121.876 121.223 -0.011 0.000 2.275 59 L HA -0.131 4.210 4.340 0.001 0.000 0.215 59 L C 2.220 179.082 176.870 -0.013 0.000 1.119 59 L CA 1.012 55.844 54.840 -0.012 0.000 0.790 59 L CB -0.179 41.871 42.059 -0.016 0.000 0.919 59 L HN 0.100 nan 8.230 nan 0.000 0.443 60 K N 0.189 120.581 120.400 -0.014 0.000 2.076 60 K HA -0.086 4.235 4.320 0.001 0.000 0.204 60 K C 1.777 178.370 176.600 -0.012 0.000 1.051 60 K CA 0.909 57.187 56.287 -0.015 0.000 0.949 60 K CB 0.027 32.516 32.500 -0.018 0.000 0.726 60 K HN 0.304 nan 8.250 nan 0.000 0.443 61 E N 0.361 120.555 120.200 -0.010 0.000 2.472 61 E HA -0.101 4.250 4.350 0.001 0.000 0.200 61 E C 1.162 177.758 176.600 -0.007 0.000 1.046 61 E CA 0.522 56.917 56.400 -0.008 0.000 0.871 61 E CB 0.134 29.830 29.700 -0.006 0.000 0.806 61 E HN 0.263 nan 8.360 nan 0.000 0.533 62 A N 0.471 123.286 122.820 -0.007 0.000 2.387 62 A HA 0.387 4.707 4.320 0.001 0.000 0.234 62 A C 1.314 178.894 177.584 -0.006 0.000 1.253 62 A CA 0.391 52.425 52.037 -0.006 0.000 0.894 62 A CB 0.134 19.131 19.000 -0.006 0.000 0.963 62 A HN 0.207 nan 8.150 nan 0.000 0.508 63 G N -0.711 108.084 108.800 -0.008 0.000 2.289 63 G HA2 -0.110 3.851 3.960 0.001 0.000 0.280 63 G HA3 -0.110 3.851 3.960 0.001 0.000 0.280 63 G C -0.174 174.721 174.900 -0.008 0.000 1.089 63 G CA 0.213 45.309 45.100 -0.007 0.000 0.939 63 G HN 0.945 nan 8.290 nan 0.000 0.499 64 V N 1.799 121.707 119.914 -0.010 0.000 2.383 64 V HA 0.232 4.352 4.120 0.001 0.000 0.264 64 V C 0.094 176.180 176.094 -0.013 0.000 1.001 64 V CA -1.294 61.000 62.300 -0.010 0.000 0.828 64 V CB 0.946 32.763 31.823 -0.011 0.000 1.069 64 V HN 0.467 nan 8.190 nan 0.000 0.451 65 D N 4.082 124.475 120.400 -0.012 0.000 2.478 65 D HA 0.092 4.732 4.640 0.001 0.000 0.234 65 D C 0.286 176.576 176.300 -0.017 0.000 1.154 65 D CA 0.491 54.482 54.000 -0.015 0.000 0.874 65 D CB 1.414 42.207 40.800 -0.012 0.000 1.198 65 D HN 0.596 nan 8.370 nan 0.000 0.455 66 I N -1.843 118.713 120.570 -0.022 0.000 2.378 66 I HA 0.182 4.352 4.170 0.001 0.000 0.291 66 I C 1.077 177.179 176.117 -0.025 0.000 0.992 66 I CA -1.071 60.213 61.300 -0.026 0.000 1.154 66 I CB 1.641 39.620 38.000 -0.034 0.000 1.315 66 I HN 0.006 nan 8.210 nan 0.000 0.448 67 V N 5.304 125.206 119.914 -0.021 0.000 2.546 67 V HA -0.003 4.117 4.120 0.001 0.000 0.254 67 V C 1.267 177.346 176.094 -0.024 0.000 1.076 67 V CA 1.770 64.061 62.300 -0.016 0.000 1.087 67 V CB -1.624 30.196 31.823 -0.006 0.000 0.674 67 V HN 1.180 nan 8.190 nan 0.000 0.470 68 G N -1.030 107.750 108.800 -0.034 0.000 2.321 68 G HA2 0.330 4.291 3.960 0.001 0.000 0.339 68 G HA3 0.330 4.291 3.960 0.001 0.000 0.339 68 G C -0.661 174.209 174.900 -0.049 0.000 1.518 68 G CA -0.089 44.986 45.100 -0.041 0.000 0.994 68 G HN 0.586 nan 8.290 nan 0.000 0.668 69 S N -0.627 115.043 115.700 -0.050 0.000 2.739 69 S HA 0.905 5.375 4.470 0.001 0.000 0.306 69 S C -0.399 174.176 174.600 -0.042 0.000 1.115 69 S CA 0.216 58.391 58.200 -0.042 0.000 0.985 69 S CB 2.539 65.726 63.200 -0.022 0.000 1.133 69 S HN 1.200 nan 8.310 nan 0.000 0.541 70 E N -0.978 119.197 120.200 -0.042 0.000 2.363 70 E HA 0.462 4.813 4.350 0.001 0.000 0.281 70 E C 0.124 176.679 176.600 -0.074 0.000 0.953 70 E CA -0.086 56.271 56.400 -0.071 0.000 0.778 70 E CB 1.063 30.683 29.700 -0.132 0.000 1.220 70 E HN 1.459 nan 8.360 nan 0.000 0.431 71 G N 2.826 111.590 108.800 -0.060 0.000 2.155 71 G HA2 -0.338 3.622 3.960 0.001 0.000 0.257 71 G HA3 -0.338 3.622 3.960 0.001 0.000 0.257 71 G C 0.452 175.352 174.900 -0.001 0.000 0.983 71 G CA 0.946 46.013 45.100 -0.055 0.000 0.676 71 G HN 0.801 nan 8.290 nan 0.000 0.528 72 H N 0.935 119.987 119.070 -0.030 0.000 2.545 72 H HA 0.042 4.599 4.556 0.000 0.000 0.282 72 H C 2.454 177.782 175.328 0.000 0.000 1.020 72 H CA 1.946 57.988 56.048 -0.010 0.000 1.243 72 H CB 0.346 30.098 29.762 -0.017 0.000 1.377 72 H HN 0.718 nan 8.280 nan 0.000 0.581 73 E N -0.321 119.910 120.200 0.051 0.000 2.011 73 E HA -0.151 4.199 4.350 0.001 0.000 0.191 73 E C 2.345 178.943 176.600 -0.003 0.000 0.980 73 E CA 1.311 57.733 56.400 0.036 0.000 0.814 73 E CB -0.740 28.982 29.700 0.036 0.000 0.775 73 E HN 0.472 nan 8.360 nan 0.000 0.454 74 S N 0.633 116.335 115.700 0.003 0.000 2.399 74 S HA 0.012 4.483 4.470 0.001 0.000 0.231 74 S C 1.755 176.354 174.600 -0.001 0.000 1.022 74 S CA 1.265 59.473 58.200 0.013 0.000 0.983 74 S CB -0.803 62.419 63.200 0.036 0.000 0.803 74 S HN 0.776 nan 8.310 nan 0.000 0.480 75 G N 0.959 109.741 108.800 -0.031 0.000 2.198 75 G HA2 -0.233 3.727 3.960 0.001 0.000 0.257 75 G HA3 -0.233 3.727 3.960 0.001 0.000 0.257 75 G C 0.305 175.216 174.900 0.018 0.000 1.042 75 G CA 0.487 45.556 45.100 -0.051 0.000 0.791 75 G HN 0.645 nan 8.290 nan 0.000 0.502 76 E N -2.450 117.796 120.200 0.077 0.000 2.290 76 E HA 0.186 4.536 4.350 0.001 0.000 0.199 76 E C 0.597 177.335 176.600 0.230 0.000 0.912 76 E CA 0.102 56.582 56.400 0.133 0.000 0.924 76 E CB 0.701 30.497 29.700 0.160 0.000 0.901 76 E HN 0.427 nan 8.360 nan 0.000 0.487 77 W N 1.946 123.245 121.300 -0.002 0.000 2.680 77 W HA 0.352 5.012 4.660 0.000 0.000 0.305 77 W C -1.941 174.563 176.519 -0.025 0.000 1.033 77 W CA -1.204 56.139 57.345 -0.004 0.000 1.242 77 W CB 0.286 29.734 29.460 -0.019 0.000 1.138 77 W HN -0.353 nan 8.180 nan 0.000 0.358 78 V N 7.058 127.167 119.914 0.325 0.000 2.472 78 V HA 0.443 4.564 4.120 0.001 0.000 0.290 78 V C -0.374 175.794 176.094 0.123 0.000 1.037 78 V CA -0.817 61.556 62.300 0.122 0.000 0.908 78 V CB 1.597 33.446 31.823 0.044 0.000 0.985 78 V HN 0.359 nan 8.190 nan 0.000 0.454 79 L N 6.190 127.385 121.223 -0.046 0.000 2.345 79 L HA 0.603 4.943 4.340 0.001 0.000 0.274 79 L C -0.614 176.160 176.870 -0.160 0.000 0.999 79 L CA 0.002 54.721 54.840 -0.203 0.000 0.849 79 L CB 1.599 43.479 42.059 -0.299 0.000 1.220 79 L HN 0.423 nan 8.230 nan 0.000 0.422 80 V N 4.320 124.145 119.914 -0.149 0.000 2.320 80 V HA 0.221 4.342 4.120 0.001 0.000 0.265 80 V C -0.187 175.831 176.094 -0.127 0.000 1.048 80 V CA -0.431 61.811 62.300 -0.097 0.000 0.865 80 V CB 0.849 32.641 31.823 -0.052 0.000 1.043 80 V HN 0.705 nan 8.190 nan 0.000 0.474 81 D N 4.970 125.306 120.400 -0.108 0.000 2.338 81 D HA 0.364 5.004 4.640 0.001 0.000 0.255 81 D C 0.473 176.738 176.300 -0.058 0.000 1.237 81 D CA -0.073 53.871 54.000 -0.092 0.000 0.883 81 D CB 1.507 42.273 40.800 -0.057 0.000 1.087 81 D HN 0.589 nan 8.370 nan 0.000 0.485 82 A N 3.298 126.082 122.820 -0.059 0.000 2.911 82 A HA 0.624 4.944 4.320 0.001 0.000 0.304 82 A C 1.285 178.863 177.584 -0.010 0.000 1.144 82 A CA 0.292 52.308 52.037 -0.034 0.000 0.988 82 A CB -0.350 18.627 19.000 -0.039 0.000 1.141 82 A HN 0.823 nan 8.150 nan 0.000 0.552 83 G N 1.126 109.932 108.800 0.010 0.000 2.950 83 G HA2 -0.424 3.537 3.960 0.001 0.000 0.299 83 G HA3 -0.424 3.537 3.960 0.001 0.000 0.299 83 G C 0.574 175.521 174.900 0.077 0.000 1.310 83 G CA 0.883 46.006 45.100 0.038 0.000 0.994 83 G HN 0.520 nan 8.290 nan 0.000 0.575 84 D N 0.300 120.735 120.400 0.060 0.000 2.349 84 D HA 0.425 5.065 4.640 0.001 0.000 0.215 84 D C 0.489 176.846 176.300 0.094 0.000 1.016 84 D CA 0.776 54.828 54.000 0.087 0.000 0.870 84 D CB 0.910 41.737 40.800 0.046 0.000 0.917 84 D HN 0.391 nan 8.370 nan 0.000 0.524 85 V N 0.750 120.681 119.914 0.029 0.000 2.709 85 V HA 0.476 4.596 4.120 0.001 0.000 0.308 85 V C -0.968 175.058 176.094 -0.113 0.000 1.062 85 V CA -0.978 61.299 62.300 -0.038 0.000 0.901 85 V CB 2.737 34.541 31.823 -0.033 0.000 1.003 85 V HN -0.142 nan 8.190 nan 0.000 0.425 86 V N 5.777 125.551 119.914 -0.233 0.000 2.841 86 V HA 0.730 4.851 4.120 0.001 0.000 0.310 86 V C -1.104 174.871 176.094 -0.197 0.000 1.090 86 V CA -0.297 61.840 62.300 -0.271 0.000 0.930 86 V CB 2.468 34.005 31.823 -0.477 0.000 1.014 86 V HN 0.617 nan 8.190 nan 0.000 0.425 87 V N 5.970 125.791 119.914 -0.154 0.000 2.459 87 V HA 0.557 4.677 4.120 0.001 0.000 0.295 87 V C -0.879 175.148 176.094 -0.112 0.000 1.029 87 V CA -0.549 61.707 62.300 -0.074 0.000 0.874 87 V CB 1.682 33.478 31.823 -0.044 0.000 0.985 87 V HN 0.999 nan 8.190 nan 0.000 0.438 88 H N 2.167 121.228 119.070 -0.016 0.000 2.551 88 H HA 0.699 5.255 4.556 0.000 0.000 0.321 88 H C -0.263 175.073 175.328 0.014 0.000 1.028 88 H CA -0.226 55.850 56.048 0.046 0.000 1.215 88 H CB 1.711 31.483 29.762 0.017 0.000 1.414 88 H HN 0.461 nan 8.280 nan 0.000 0.480 92 P HA -0.277 nan 4.420 nan 0.000 0.215 92 P C 1.152 177.990 177.300 -0.769 0.000 1.163 92 P CA 2.341 65.235 63.100 -0.343 0.000 0.894 92 P CB 0.196 31.817 31.700 -0.131 0.000 0.791 93 A N -0.501 121.945 122.820 -0.623 0.000 1.972 93 A HA -0.083 4.237 4.320 0.001 0.000 0.219 93 A C 2.509 179.893 177.584 -0.333 0.000 1.169 93 A CA 1.775 53.455 52.037 -0.596 0.000 0.635 93 A CB -1.500 17.440 19.000 -0.099 0.000 0.810 93 A HN 0.114 nan 8.150 nan 0.000 0.446 94 V N -0.243 119.565 119.914 -0.177 0.000 2.323 94 V HA -0.199 3.922 4.120 0.001 0.000 0.244 94 V C 2.571 178.630 176.094 -0.059 0.000 1.041 94 V CA 2.052 64.353 62.300 0.002 0.000 1.025 94 V CB -0.808 31.074 31.823 0.098 0.000 0.656 94 V HN 0.659 nan 8.190 nan 0.000 0.451 95 R N 0.634 121.012 120.500 -0.204 0.000 2.094 95 R HA -0.277 4.064 4.340 0.001 0.000 0.239 95 R C 2.193 178.362 176.300 -0.218 0.000 1.137 95 R CA 2.549 58.504 56.100 -0.243 0.000 0.943 95 R CB -0.602 29.557 30.300 -0.235 0.000 0.850 95 R HN 0.678 nan 8.270 nan 0.000 0.433 96 D N -0.842 119.382 120.400 -0.295 0.000 2.123 96 D HA -0.263 4.377 4.640 0.001 0.000 0.196 96 D C 1.868 178.085 176.300 -0.138 0.000 0.992 96 D CA 1.581 55.443 54.000 -0.229 0.000 0.833 96 D CB -0.325 40.264 40.800 -0.351 0.000 0.954 96 D HN 0.490 nan 8.370 nan 0.000 0.455 97 Y N -0.939 119.167 120.300 -0.323 0.000 2.089 97 Y HA -0.292 4.258 4.550 0.000 0.000 0.282 97 Y C 1.751 177.366 175.900 -0.475 0.000 1.139 97 Y CA 1.747 59.582 58.100 -0.441 0.000 1.123 97 Y CB -0.205 37.870 38.460 -0.641 0.000 0.980 97 Y HN 0.023 nan 8.280 nan 0.000 0.493 98 Y N 0.065 120.177 120.300 -0.315 0.000 2.337 98 Y HA -0.038 4.513 4.550 0.001 0.000 0.293 98 Y C 0.857 176.572 175.900 -0.307 0.000 1.123 98 Y CA 1.130 59.002 58.100 -0.381 0.000 1.201 98 Y CB -0.473 37.781 38.460 -0.344 0.000 1.011 98 Y HN 0.132 nan 8.280 nan 0.000 0.545 99 D N 0.934 121.248 120.400 -0.143 0.000 2.802 99 D HA -0.220 4.420 4.640 0.001 0.000 0.229 99 D C 0.800 177.026 176.300 -0.123 0.000 1.203 99 D CA 0.744 54.661 54.000 -0.139 0.000 0.712 99 D CB -1.115 39.606 40.800 -0.131 0.000 0.973 99 D HN 0.645 nan 8.370 nan 0.000 0.407 100 I N -2.180 118.302 120.570 -0.146 0.000 3.111 100 I HA -0.043 4.128 4.170 0.001 0.000 0.272 100 I C 1.634 177.742 176.117 -0.015 0.000 1.268 100 I CA 0.399 61.640 61.300 -0.099 0.000 1.467 100 I CB -0.135 37.785 38.000 -0.133 0.000 1.087 100 I HN 0.084 nan 8.210 nan 0.000 0.467 101 E N 2.266 122.448 120.200 -0.029 0.000 2.107 101 E HA -0.098 4.252 4.350 0.001 0.000 0.191 101 E C 2.473 179.095 176.600 0.037 0.000 0.982 101 E CA 1.198 57.627 56.400 0.048 0.000 0.809 101 E CB -0.174 29.524 29.700 -0.005 0.000 0.756 101 E HN 0.663 nan 8.360 nan 0.000 0.459 102 A N 1.727 124.525 122.820 -0.036 0.000 1.908 102 A HA -0.195 4.126 4.320 0.001 0.000 0.218 102 A C 2.194 179.719 177.584 -0.098 0.000 1.181 102 A CA 1.023 53.028 52.037 -0.054 0.000 0.627 102 A CB -0.761 18.194 19.000 -0.074 0.000 0.818 102 A HN 0.247 nan 8.150 nan 0.000 0.445 103 L N -1.696 119.406 121.223 -0.202 0.000 1.997 103 L HA -0.213 4.128 4.340 0.001 0.000 0.216 103 L C 1.660 178.268 176.870 -0.437 0.000 1.074 103 L CA 1.569 56.151 54.840 -0.430 0.000 0.763 103 L CB -0.250 41.385 42.059 -0.707 0.000 0.890 103 L HN 0.707 nan 8.230 nan 0.000 0.434 104 W N 0.153 121.458 121.300 0.008 0.000 3.387 104 W HA 0.362 5.023 4.660 0.002 0.000 0.403 104 W C 1.120 177.645 176.519 0.010 0.000 1.073 104 W CA 0.142 57.502 57.345 0.024 0.000 1.866 104 W CB -0.664 28.826 29.460 0.050 0.000 0.981 104 W HN 0.304 nan 8.180 nan 0.000 0.802 105 G N 1.380 110.244 108.800 0.107 0.000 2.367 105 G HA2 0.031 3.991 3.960 0.001 0.000 0.295 105 G HA3 0.031 3.991 3.960 0.001 0.000 0.295 105 G C 0.108 175.055 174.900 0.079 0.000 1.019 105 G CA -0.031 45.112 45.100 0.073 0.000 1.224 105 G HN 0.636 nan 8.290 nan 0.000 0.510 106 G N -0.395 108.442 108.800 0.062 0.000 2.667 106 G HA2 0.806 4.766 3.960 0.001 0.000 0.298 106 G HA3 0.806 4.766 3.960 0.001 0.000 0.298 106 G C -0.418 174.493 174.900 0.018 0.000 1.377 106 G CA -0.170 44.960 45.100 0.049 0.000 0.964 106 G HN 0.972 nan 8.290 nan 0.000 0.493 107 Q N 0.217 120.023 119.800 0.010 0.000 2.271 107 Q HA 0.552 4.892 4.340 0.001 0.000 0.258 107 Q C -0.607 175.388 176.000 -0.008 0.000 0.936 107 Q CA -0.990 54.812 55.803 -0.002 0.000 0.909 107 Q CB 1.693 30.432 28.738 0.001 0.000 1.253 107 Q HN 0.405 nan 8.270 nan 0.000 0.440 108 K N 2.177 122.565 120.400 -0.020 0.000 2.326 108 K HA 0.334 4.655 4.320 0.001 0.000 0.275 108 K C -2.243 174.350 176.600 -0.012 0.000 1.018 108 K CA -1.370 54.898 56.287 -0.030 0.000 0.962 108 K CB -0.362 32.106 32.500 -0.053 0.000 0.953 108 K HN 0.427 nan 8.250 nan 0.000 0.475 109 P HA -0.052 nan 4.420 nan 0.000 0.269 109 P C -0.404 176.920 177.300 0.041 0.000 1.209 109 P CA -0.319 62.787 63.100 0.010 0.000 0.776 109 P CB 0.978 32.681 31.700 0.004 0.000 0.876 110 S N 2.269 118.001 115.700 0.053 0.000 2.561 110 S HA -0.005 4.466 4.470 0.001 0.000 0.294 110 S C 0.265 174.968 174.600 0.171 0.000 1.294 110 S CA -0.212 58.037 58.200 0.083 0.000 1.055 110 S CB -0.564 62.667 63.200 0.051 0.000 0.819 110 S HN 0.532 nan 8.310 nan 0.000 0.503 111 F N 4.555 124.492 119.950 -0.021 0.000 2.171 111 F HA 0.510 5.037 4.527 0.001 0.000 0.220 111 F C 1.076 176.864 175.800 -0.020 0.000 1.118 111 F CA -0.037 57.950 58.000 -0.022 0.000 1.229 111 F CB -0.564 38.421 39.000 -0.026 0.000 1.616 111 F HN 0.777 nan 8.300 nan 0.000 0.477 112 A N 1.050 123.641 122.820 -0.380 0.000 2.303 112 A HA -0.135 4.185 4.320 0.001 0.000 0.286 112 A C -0.135 177.059 177.584 -0.649 0.000 1.429 112 A CA 0.732 52.495 52.037 -0.458 0.000 0.738 112 A CB -2.065 16.824 19.000 -0.185 0.000 1.149 112 A HN 0.599 nan 8.150 nan 0.000 0.364 113 V N -1.092 118.106 119.914 -1.195 0.000 3.264 113 V HA 0.605 4.725 4.120 0.001 0.000 0.262 113 V C 1.040 176.829 176.094 -0.507 0.000 1.616 113 V CA 0.620 62.471 62.300 -0.747 0.000 1.033 113 V CB 0.583 32.050 31.823 -0.593 0.000 0.865 113 V HN 2.584 nan 8.190 nan 0.000 0.420 114 G N 0.401 108.841 108.800 -0.601 0.000 2.760 114 G HA2 0.575 4.536 3.960 0.001 0.000 0.540 114 G HA3 0.575 4.536 3.960 0.001 0.000 0.540 114 G C -0.567 174.430 174.900 0.161 0.000 1.476 114 G CA 0.139 45.157 45.100 -0.137 0.000 0.949 114 G HN 1.160 nan 8.290 nan 0.000 0.633 115 A N 0.673 123.571 122.820 0.130 0.000 3.241 115 A HA 0.823 5.143 4.320 0.001 0.000 0.198 115 A C 1.197 178.755 177.584 -0.043 0.000 1.003 115 A CA 1.032 53.131 52.037 0.103 0.000 1.134 115 A CB -0.231 18.900 19.000 0.219 0.000 1.289 115 A HN 2.414 nan 8.150 nan 0.000 0.623 116 A N 0.219 123.018 122.820 -0.035 0.000 2.066 116 A HA 0.173 4.494 4.320 0.001 0.000 0.218 116 A C 1.010 178.550 177.584 -0.073 0.000 1.157 116 A CA 0.984 52.992 52.037 -0.049 0.000 0.670 116 A CB 0.028 19.016 19.000 -0.021 0.000 0.804 116 A HN 0.162 nan 8.150 nan 0.000 0.453 117 K N -0.105 120.245 120.400 -0.085 0.000 2.954 117 K HA 0.218 4.539 4.320 0.001 0.000 0.171 117 K C -2.415 174.098 176.600 -0.145 0.000 1.079 117 K CA -1.197 55.047 56.287 -0.072 0.000 0.908 117 K CB 1.285 33.782 32.500 -0.005 0.000 1.142 117 K HN 0.282 nan 8.250 nan 0.000 0.613 118 P HA -0.079 nan 4.420 nan 0.000 0.225 118 P C 0.697 177.776 177.300 -0.368 0.000 1.156 118 P CA 0.557 63.303 63.100 -0.590 0.000 0.787 118 P CB 0.224 31.046 31.700 -1.462 0.000 0.802 119 W N 0.723 121.851 121.300 -0.287 0.000 3.003 119 W HA 0.261 4.921 4.660 0.001 0.000 0.257 119 W C 1.309 177.826 176.519 -0.004 0.000 1.308 119 W CA 0.094 57.406 57.345 -0.055 0.000 1.529 119 W CB -0.307 29.144 29.460 -0.015 0.000 1.115 119 W HN -0.050 nan 8.180 nan 0.000 0.659 120 S N 0.000 115.800 115.700 0.167 0.000 2.498 120 S HA 0.000 4.470 4.470 0.001 0.000 0.327 120 S CA 0.000 58.267 58.200 0.111 0.000 1.107 120 S CB 0.000 63.246 63.200 0.077 0.000 0.593 120 S HN 0.000 nan 8.310 nan 0.000 0.517